GENERAL INFO

Title: 000002657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 8 O 7 S 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2853.09729538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3493 9.0775 -1.3046 13.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6412 -226.7629 -226.8380 -1.6704 -15.9051 -18.6398

JOB |

Energies

Energy Value Units
SCF Done: -2853.09730672 Eh
Zero-point correction 0.368878 Eh
Thermal correction to Energy 0.404808 Eh
Thermal correction to Enthalpy 0.405753 Eh
Thermal correction to Gibbs Free Energy 0.297603 Eh
Sum of electronic and zero-point Energies -2852.728429 Eh
Sum of electronic and thermal Energies -2852.692498 Eh
Sum of electronic and thermal Enthalpies -2852.691554 Eh
Sum of electronic and thermal Free Energies -2852.799703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4492 9.9329 1.2043 13.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7207 -222.3796 -231.9258 3.5617 -13.4755 16.9795

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